1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

C18H24I2N10O — CID 165028657

About 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 165028657) has the molecular formula C18H24I2N10O and a molecular weight of 650.27 g/mol. Its IUPAC name is 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
• PubChem CID: 165028657
• Molecular Formula: C18H24I2N10O
• Molecular Weight: 650.27 g/mol
• Exact Mass: 650.02
• IUPAC Name: 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
• SMILES: CCn1cc(C(O)c2cn(C)nc2I)nn1.CCn1cc(Cc2cn(C)nc2I)nn1
• InChI: InChI=1S/C9H12IN5O.C9H12IN5/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10;1-3-15-6-8(11-13-15)4-7-5-14(2)12-9(7)10/h4-5,8,16H,3H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: MHGCBTYZDWVIOU-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 117.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.27
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

The IUPAC name of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 165028657) is 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.

What is the SMILES notation for 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

The canonical SMILES for 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C)nc2I)nn1.CCn1cc(Cc2cn(C)nc2I)nn1.

What is the InChIKey of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

The InChIKey is MHGCBTYZDWVIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN5O.C9H12IN5/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10;1-3-15-6-8(11-13-15)4-7-5-14(2)12-9(7)10/h4-5,8,16H,3H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 650.27 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 165028657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).